REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kym_1_N DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS IYPMFWVRQA PGKGLEWVSW DATA SEQUENCE IGPSGGITKY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TATYYcAREG DATA SEQUENCE HNDWYFDLWG RGTLVTVSSA STKGPSVFPL APCSRSTSES TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSNFGTQTY DATA SEQUENCE TcNVDHKPSN TKVDKTVER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.642 176.600 0.070 0.000 1.382 1 E CA 0.000 56.430 56.400 0.049 0.000 0.976 1 E CB 0.000 29.723 29.700 0.039 0.000 0.812 2 V N 2.080 122.039 119.914 0.074 0.000 2.432 2 V HA 0.497 4.617 4.120 -0.000 0.000 0.271 2 V C 0.163 176.301 176.094 0.074 0.000 1.046 2 V CA -0.118 62.244 62.300 0.103 0.000 0.945 2 V CB 0.400 32.244 31.823 0.035 0.000 0.992 2 V HN 0.811 nan 8.190 nan 0.000 0.471 3 Q N 4.898 124.765 119.800 0.111 0.000 2.534 3 Q HA 0.763 5.103 4.340 -0.000 0.000 0.290 3 Q C -2.204 173.862 176.000 0.111 0.000 0.991 3 Q CA -1.064 54.790 55.803 0.086 0.000 0.783 3 Q CB 2.781 31.560 28.738 0.067 0.000 1.470 3 Q HN 0.639 nan 8.270 nan 0.000 0.406 4 L N 1.316 122.589 121.223 0.084 0.000 2.386 4 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 4 L C -0.924 175.981 176.870 0.058 0.000 0.993 4 L CA -0.849 54.030 54.840 0.064 0.000 0.819 4 L CB 2.245 44.332 42.059 0.047 0.000 1.294 4 L HN 0.585 nan 8.230 nan 0.000 0.414 5 L N 4.079 125.321 121.223 0.031 0.000 2.492 5 L HA 0.298 4.638 4.340 -0.000 0.000 0.258 5 L C -0.241 176.665 176.870 0.060 0.000 1.028 5 L CA -0.432 54.437 54.840 0.048 0.000 0.900 5 L CB 1.239 43.316 42.059 0.029 0.000 1.191 5 L HN 0.633 nan 8.230 nan 0.000 0.459 6 E N 2.264 122.529 120.200 0.109 0.000 2.349 6 E HA 0.585 4.934 4.350 -0.000 0.000 0.265 6 E C -0.794 175.882 176.600 0.127 0.000 1.064 6 E CA -0.380 56.124 56.400 0.172 0.000 0.886 6 E CB 1.862 31.754 29.700 0.320 0.000 1.036 6 E HN 0.389 nan 8.360 nan 0.000 0.413 7 S N -1.066 114.709 115.700 0.125 0.000 2.656 7 S HA 0.653 5.123 4.470 -0.000 0.000 0.273 7 S C 0.344 174.979 174.600 0.058 0.000 1.168 7 S CA -0.641 57.604 58.200 0.075 0.000 0.817 7 S CB 1.163 64.398 63.200 0.058 0.000 1.146 7 S HN 1.225 nan 8.310 nan 0.000 0.475 8 G N -0.438 108.379 108.800 0.028 0.000 2.248 8 G HA2 0.204 4.164 3.960 -0.000 0.000 0.263 8 G HA3 0.204 4.164 3.960 -0.000 0.000 0.263 8 G C 0.307 175.190 174.900 -0.030 0.000 1.082 8 G CA -0.150 44.949 45.100 -0.002 0.000 0.863 8 G HN 1.369 nan 8.290 nan 0.000 0.495 9 G N -1.018 107.775 108.800 -0.011 0.000 2.389 9 G HA2 1.007 4.967 3.960 -0.000 0.000 0.328 9 G HA3 1.007 4.967 3.960 -0.000 0.000 0.328 9 G C 0.369 175.265 174.900 -0.007 0.000 1.133 9 G CA 0.059 45.149 45.100 -0.015 0.000 0.891 9 G HN 1.557 nan 8.290 nan 0.000 0.485 10 G N -0.569 108.227 108.800 -0.005 0.000 2.428 10 G HA2 0.562 4.522 3.960 -0.000 0.000 0.304 10 G HA3 0.562 4.522 3.960 -0.000 0.000 0.304 10 G C -1.723 173.193 174.900 0.026 0.000 1.303 10 G CA -0.541 44.566 45.100 0.011 0.000 0.825 10 G HN 1.278 nan 8.290 nan 0.000 0.484 11 L N 0.348 121.599 121.223 0.048 0.000 2.322 11 L HA 0.895 5.235 4.340 -0.000 0.000 0.279 11 L C -0.145 176.760 176.870 0.058 0.000 1.036 11 L CA -0.831 54.057 54.840 0.080 0.000 0.807 11 L CB 1.859 44.005 42.059 0.145 0.000 1.226 11 L HN 1.172 nan 8.230 nan 0.000 0.433 12 V N 1.285 121.232 119.914 0.054 0.000 2.932 12 V HA 0.568 4.688 4.120 -0.000 0.000 0.307 12 V C -0.860 175.248 176.094 0.023 0.000 1.147 12 V CA -0.814 61.499 62.300 0.023 0.000 0.951 12 V CB 1.478 33.295 31.823 -0.009 0.000 1.031 12 V HN 0.903 nan 8.190 nan 0.000 0.426 13 Q N 2.712 122.515 119.800 0.004 0.000 2.261 13 Q HA 0.483 4.823 4.340 -0.000 0.000 0.252 13 Q C -2.513 173.483 176.000 -0.007 0.000 0.915 13 Q CA -1.719 54.079 55.803 -0.008 0.000 0.915 13 Q CB 1.161 29.885 28.738 -0.023 0.000 1.204 13 Q HN 0.574 nan 8.270 nan 0.000 0.421 14 P HA -0.086 nan 4.420 nan 0.000 0.267 14 P C 0.691 177.990 177.300 -0.002 0.000 1.201 14 P CA 0.997 64.098 63.100 0.002 0.000 0.775 14 P CB 0.323 32.022 31.700 -0.002 0.000 0.854 15 G N 0.307 109.110 108.800 0.006 0.000 2.225 15 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.254 15 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.254 15 G C 0.696 175.594 174.900 -0.003 0.000 0.988 15 G CA 0.096 45.197 45.100 0.001 0.000 0.625 15 G HN 0.905 nan 8.290 nan 0.000 0.527 16 G N -0.536 108.260 108.800 -0.008 0.000 2.504 16 G HA2 0.594 4.553 3.960 -0.000 0.000 0.257 16 G HA3 0.594 4.553 3.960 -0.000 0.000 0.257 16 G C -0.086 174.790 174.900 -0.040 0.000 1.451 16 G CA 0.718 45.804 45.100 -0.023 0.000 1.059 16 G HN 1.112 nan 8.290 nan 0.000 0.550 17 S N -1.282 114.380 115.700 -0.064 0.000 2.546 17 S HA 0.626 5.095 4.470 -0.000 0.000 0.272 17 S C -1.118 173.406 174.600 -0.126 0.000 1.140 17 S CA -0.408 57.730 58.200 -0.103 0.000 0.920 17 S CB 1.451 64.596 63.200 -0.091 0.000 1.083 17 S HN 0.493 nan 8.310 nan 0.000 0.476 18 L N 2.008 123.117 121.223 -0.191 0.000 2.415 18 L HA 0.658 4.997 4.340 -0.000 0.000 0.256 18 L C -1.050 175.669 176.870 -0.252 0.000 1.010 18 L CA -0.705 54.016 54.840 -0.198 0.000 0.826 18 L CB 2.242 44.176 42.059 -0.207 0.000 1.405 18 L HN 0.552 nan 8.230 nan 0.000 0.410 19 R N 2.791 123.169 120.500 -0.203 0.000 2.513 19 R HA 0.578 4.917 4.340 -0.000 0.000 0.301 19 R C -1.953 174.257 176.300 -0.151 0.000 0.968 19 R CA -0.591 55.397 56.100 -0.186 0.000 0.872 19 R CB 1.523 31.746 30.300 -0.129 0.000 1.177 19 R HN 0.565 nan 8.270 nan 0.000 0.444 20 L N 2.878 123.982 121.223 -0.198 0.000 2.298 20 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 20 L C -0.152 176.804 176.870 0.143 0.000 1.013 20 L CA -0.506 54.239 54.840 -0.157 0.000 0.824 20 L CB 2.076 43.798 42.059 -0.562 0.000 1.221 20 L HN 0.566 nan 8.230 nan 0.000 0.418 21 S N 2.142 117.978 115.700 0.227 0.000 2.489 21 S HA 0.256 4.726 4.470 -0.000 0.000 0.277 21 S C -0.513 174.242 174.600 0.259 0.000 1.230 21 S CA -0.454 57.895 58.200 0.249 0.000 1.053 21 S CB 0.906 64.215 63.200 0.182 0.000 0.955 21 S HN 0.680 nan 8.310 nan 0.000 0.488 22 c N 4.881 123.584 118.600 0.172 0.000 2.298 22 c HA 0.845 5.415 4.570 -0.000 0.000 0.323 22 c C 0.274 174.275 174.090 -0.147 0.000 1.284 22 c CA -0.628 55.709 56.329 0.012 0.000 1.577 22 c CB -0.868 41.515 42.510 -0.212 0.000 2.249 22 c HN 0.916 nan 8.230 nan 0.000 0.497 23 A N 4.643 127.389 122.820 -0.123 0.000 2.312 23 A HA 0.896 5.215 4.320 -0.000 0.000 0.326 23 A C -0.011 177.454 177.584 -0.199 0.000 1.172 23 A CA -0.002 51.909 52.037 -0.210 0.000 0.821 23 A CB 0.959 19.878 19.000 -0.135 0.000 1.166 23 A HN 1.781 nan 8.150 nan 0.000 0.493 24 A N 1.062 123.678 122.820 -0.340 0.000 2.350 24 A HA 0.933 5.252 4.320 -0.000 0.000 0.318 24 A C -0.065 177.404 177.584 -0.193 0.000 1.132 24 A CA 0.050 51.976 52.037 -0.186 0.000 0.811 24 A CB 1.222 20.141 19.000 -0.135 0.000 1.313 24 A HN 2.326 nan 8.150 nan 0.000 0.454 25 S N -0.971 114.712 115.700 -0.029 0.000 2.542 25 S HA 0.608 5.077 4.470 -0.000 0.000 0.276 25 S C 0.169 174.839 174.600 0.117 0.000 1.148 25 S CA 0.346 58.526 58.200 -0.033 0.000 0.886 25 S CB 0.927 64.120 63.200 -0.011 0.000 1.109 25 S HN 2.739 nan 8.310 nan 0.000 0.458 26 G N 0.959 109.798 108.800 0.065 0.000 2.141 26 G HA2 0.003 3.962 3.960 -0.000 0.000 0.231 26 G HA3 0.003 3.962 3.960 -0.000 0.000 0.231 26 G C -0.278 174.783 174.900 0.268 0.000 0.984 26 G CA 0.512 45.700 45.100 0.146 0.000 0.660 26 G HN 2.074 nan 8.290 nan 0.000 0.525 27 F N -2.256 117.699 119.950 0.007 0.000 2.779 27 F HA 0.771 5.298 4.527 -0.000 0.000 0.316 27 F C -0.250 175.605 175.800 0.091 0.000 1.164 27 F CA -1.120 56.895 58.000 0.026 0.000 0.924 27 F CB 0.577 39.523 39.000 -0.091 0.000 1.348 27 F HN -0.019 nan 8.300 nan 0.000 0.467 28 T N 2.908 117.540 114.554 0.131 0.000 2.863 28 T HA 0.147 4.496 4.350 -0.000 0.000 0.299 28 T C 0.659 175.396 174.700 0.061 0.000 0.973 28 T CA 0.039 62.168 62.100 0.049 0.000 0.994 28 T CB -0.496 68.454 68.868 0.136 0.000 0.961 28 T HN 0.601 nan 8.240 nan 0.000 0.552 29 F N 3.007 122.659 119.950 -0.496 0.000 2.161 29 F HA -0.210 4.316 4.527 -0.000 0.000 0.300 29 F C 2.464 178.236 175.800 -0.046 0.000 1.089 29 F CA 1.460 59.248 58.000 -0.352 0.000 1.282 29 F CB -0.038 38.703 39.000 -0.430 0.000 1.010 29 F HN 0.512 nan 8.300 nan 0.000 0.485 30 S N 1.007 116.726 115.700 0.031 0.000 2.380 30 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 30 S C 1.926 176.457 174.600 -0.115 0.000 1.043 30 S CA 1.990 60.166 58.200 -0.040 0.000 1.038 30 S CB -0.634 62.564 63.200 -0.003 0.000 0.872 30 S HN 0.468 nan 8.310 nan 0.000 0.456 31 I N -1.180 119.349 120.570 -0.068 0.000 2.480 31 I HA 0.012 4.182 4.170 -0.000 0.000 0.251 31 I C 0.237 176.204 176.117 -0.250 0.000 1.124 31 I CA 0.373 61.575 61.300 -0.164 0.000 1.444 31 I CB -0.194 37.672 38.000 -0.222 0.000 1.098 31 I HN 0.179 nan 8.210 nan 0.000 0.428 32 Y N 2.426 122.634 120.300 -0.153 0.000 2.425 32 Y HA 0.148 4.698 4.550 -0.001 0.000 0.331 32 Y C -2.098 173.607 175.900 -0.324 0.000 1.157 32 Y CA -2.193 55.812 58.100 -0.159 0.000 1.372 32 Y CB -0.241 38.228 38.460 0.015 0.000 1.253 32 Y HN -0.086 nan 8.280 nan 0.000 0.536 33 P HA 0.216 nan 4.420 nan 0.000 0.278 33 P C -0.739 176.297 177.300 -0.440 0.000 1.238 33 P CA -0.218 62.625 63.100 -0.428 0.000 0.794 33 P CB 0.792 32.286 31.700 -0.344 0.000 0.955 34 M N 1.927 121.140 119.600 -0.645 0.000 2.602 34 M HA 0.508 4.988 4.480 -0.000 0.000 0.312 34 M C -0.640 175.354 176.300 -0.510 0.000 1.181 34 M CA -0.474 54.564 55.300 -0.437 0.000 0.910 34 M CB 1.189 33.599 32.600 -0.317 0.000 1.723 34 M HN 0.217 nan 8.290 nan 0.000 0.459 35 F N -0.438 119.478 119.950 -0.057 0.000 2.598 35 F HA 0.632 5.158 4.527 -0.000 0.000 0.327 35 F C -1.018 174.728 175.800 -0.091 0.000 1.057 35 F CA -0.369 57.708 58.000 0.128 0.000 0.957 35 F CB 1.658 40.888 39.000 0.383 0.000 1.278 35 F HN 0.473 nan 8.300 nan 0.000 0.484 36 W N 1.175 122.673 121.300 0.330 0.000 2.739 36 W HA 0.744 5.403 4.660 -0.000 0.000 0.331 36 W C -1.424 175.198 176.519 0.172 0.000 1.049 36 W CA -0.724 56.759 57.345 0.229 0.000 1.234 36 W CB 1.867 31.456 29.460 0.215 0.000 1.404 36 W HN 0.112 nan 8.180 nan 0.000 0.477 37 V N 3.837 123.988 119.914 0.396 0.000 2.864 37 V HA 0.680 4.799 4.120 -0.000 0.000 0.314 37 V C -0.391 175.883 176.094 0.301 0.000 1.073 37 V CA -1.116 61.337 62.300 0.254 0.000 0.956 37 V CB 2.128 33.986 31.823 0.058 0.000 1.023 37 V HN 0.595 nan 8.190 nan 0.000 0.435 38 R N 2.270 122.834 120.500 0.107 0.000 2.837 38 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 38 R C -1.051 175.238 176.300 -0.019 0.000 0.993 38 R CA -0.876 55.143 56.100 -0.135 0.000 0.931 38 R CB 1.665 31.458 30.300 -0.845 0.000 1.206 38 R HN 0.596 nan 8.270 nan 0.000 0.474 39 Q N 1.535 121.309 119.800 -0.044 0.000 2.303 39 Q HA 0.564 4.904 4.340 -0.000 0.000 0.267 39 Q C -1.267 174.717 176.000 -0.026 0.000 1.011 39 Q CA -0.753 55.066 55.803 0.025 0.000 0.740 39 Q CB 2.027 30.847 28.738 0.137 0.000 1.250 39 Q HN 0.881 nan 8.270 nan 0.000 0.458 40 A N 5.305 128.116 122.820 -0.014 0.000 2.488 40 A HA 0.429 4.748 4.320 -0.000 0.000 0.249 40 A C -2.282 175.314 177.584 0.020 0.000 1.083 40 A CA -1.008 51.032 52.037 0.004 0.000 0.768 40 A CB -0.211 18.800 19.000 0.018 0.000 1.017 40 A HN 0.587 nan 8.150 nan 0.000 0.496 41 P HA 0.185 nan 4.420 nan 0.000 0.264 41 P C 1.064 178.379 177.300 0.026 0.000 1.183 41 P CA 1.664 64.780 63.100 0.026 0.000 0.763 41 P CB 0.449 32.165 31.700 0.026 0.000 0.807 42 G N 0.872 109.686 108.800 0.023 0.000 2.180 42 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 42 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 42 G C 0.251 175.165 174.900 0.023 0.000 0.989 42 G CA 0.384 45.498 45.100 0.022 0.000 0.692 42 G HN 0.545 nan 8.290 nan 0.000 0.526 43 K N -0.702 119.713 120.400 0.024 0.000 2.261 43 K HA 0.663 4.983 4.320 -0.000 0.000 0.242 43 K C 1.319 177.934 176.600 0.025 0.000 1.083 43 K CA -0.243 56.059 56.287 0.025 0.000 0.880 43 K CB 0.929 33.446 32.500 0.027 0.000 1.353 43 K HN 0.194 nan 8.250 nan 0.000 0.486 44 G N 0.304 109.121 108.800 0.028 0.000 2.711 44 G HA2 0.297 4.256 3.960 -0.000 0.000 0.186 44 G HA3 0.297 4.256 3.960 -0.000 0.000 0.186 44 G C -0.492 174.431 174.900 0.038 0.000 1.635 44 G CA -0.299 44.818 45.100 0.029 0.000 1.065 44 G HN 0.299 nan 8.290 nan 0.000 0.545 45 L N -0.031 121.224 121.223 0.053 0.000 2.404 45 L HA 0.414 4.753 4.340 -0.000 0.000 0.272 45 L C -0.587 176.351 176.870 0.113 0.000 0.980 45 L CA -0.354 54.531 54.840 0.076 0.000 0.836 45 L CB 2.270 44.366 42.059 0.063 0.000 1.238 45 L HN 0.517 nan 8.230 nan 0.000 0.408 46 E N 2.323 122.592 120.200 0.116 0.000 2.156 46 E HA 0.171 4.520 4.350 -0.000 0.000 0.279 46 E C -1.288 175.445 176.600 0.221 0.000 0.965 46 E CA -0.779 55.715 56.400 0.156 0.000 0.789 46 E CB 1.578 31.334 29.700 0.094 0.000 1.098 46 E HN 0.456 nan 8.360 nan 0.000 0.397 47 W N 5.194 126.570 121.300 0.126 0.000 2.218 47 W HA 0.237 4.897 4.660 -0.000 0.000 0.326 47 W C -0.495 176.159 176.519 0.224 0.000 1.276 47 W CA -0.166 57.289 57.345 0.183 0.000 1.210 47 W CB 0.829 30.428 29.460 0.231 0.000 1.143 47 W HN 0.343 nan 8.180 nan 0.000 0.563 48 V N 3.075 122.520 119.914 -0.782 0.000 2.948 48 V HA 0.234 4.353 4.120 -0.000 0.000 0.234 48 V C 0.033 175.467 176.094 -1.099 0.000 1.205 48 V CA 0.447 62.356 62.300 -0.651 0.000 1.234 48 V CB 0.298 32.110 31.823 -0.018 0.000 1.020 48 V HN 0.532 nan 8.190 nan 0.000 0.491 49 S N -1.483 113.725 115.700 -0.820 0.000 2.536 49 S HA 0.592 5.062 4.470 -0.000 0.000 0.271 49 S C -2.442 172.388 174.600 0.383 0.000 1.134 49 S CA -0.506 57.613 58.200 -0.135 0.000 0.897 49 S CB 2.087 65.419 63.200 0.219 0.000 1.094 49 S HN 0.356 nan 8.310 nan 0.000 0.473 50 W N 4.377 125.790 121.300 0.188 0.000 3.138 50 W HA 0.810 5.470 4.660 -0.001 0.000 0.331 50 W C -1.993 174.450 176.519 -0.128 0.000 1.166 50 W CA -0.471 56.908 57.345 0.057 0.000 1.212 50 W CB 0.896 30.457 29.460 0.169 0.000 1.399 50 W HN 0.641 nan 8.180 nan 0.000 0.514 51 I N 4.987 124.855 120.570 -1.170 0.000 2.644 51 I HA 0.616 4.785 4.170 -0.000 0.000 0.291 51 I C 0.384 175.527 176.117 -1.624 0.000 1.180 51 I CA -0.643 59.977 61.300 -1.133 0.000 1.040 51 I CB 1.520 39.216 38.000 -0.506 0.000 1.255 51 I HN 0.619 nan 8.210 nan 0.000 0.422 52 G N 5.898 113.851 108.800 -1.412 0.000 2.651 52 G HA2 0.432 4.392 3.960 -0.000 0.000 0.260 52 G HA3 0.432 4.392 3.960 -0.000 0.000 0.260 52 G C -2.761 171.852 174.900 -0.479 0.000 1.216 52 G CA -1.105 43.507 45.100 -0.814 0.000 0.913 52 G HN 0.411 nan 8.290 nan 0.000 0.535 53 P HA 0.256 nan 4.420 nan 0.000 0.275 53 P C -0.155 177.039 177.300 -0.177 0.000 1.276 53 P CA 0.414 63.358 63.100 -0.260 0.000 0.782 53 P CB 1.063 32.637 31.700 -0.209 0.000 0.851 54 S N 2.754 118.360 115.700 -0.158 0.000 2.834 54 S HA -0.059 4.411 4.470 -0.000 0.000 0.854 54 S C 0.636 175.175 174.600 -0.102 0.000 0.853 54 S CA -0.115 58.029 58.200 -0.093 0.000 1.494 54 S CB -1.531 61.631 63.200 -0.064 0.000 1.072 54 S HN 0.771 nan 8.310 nan 0.000 0.310 55 G N 3.970 112.727 108.800 -0.072 0.000 3.263 55 G HA2 0.426 4.386 3.960 -0.000 0.000 0.246 55 G HA3 0.426 4.386 3.960 -0.000 0.000 0.246 55 G C 1.208 176.087 174.900 -0.035 0.000 0.982 55 G CA 0.397 45.454 45.100 -0.071 0.000 1.897 55 G HN 1.367 nan 8.290 nan 0.000 0.624 56 G N 0.855 109.633 108.800 -0.036 0.000 2.454 56 G HA2 0.022 3.981 3.960 -0.000 0.000 0.214 56 G HA3 0.022 3.981 3.960 -0.000 0.000 0.214 56 G C 0.750 175.665 174.900 0.025 0.000 1.217 56 G CA 0.021 45.122 45.100 0.001 0.000 0.799 56 G HN 0.490 nan 8.290 nan 0.000 0.538 57 I N 1.785 122.376 120.570 0.034 0.000 2.396 57 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 57 I C -0.009 176.154 176.117 0.077 0.000 0.999 57 I CA -0.407 60.960 61.300 0.112 0.000 1.310 57 I CB 1.847 39.997 38.000 0.251 0.000 1.404 57 I HN 0.146 nan 8.210 nan 0.000 0.496 58 T N 2.105 116.719 114.554 0.101 0.000 2.912 58 T HA 0.621 4.971 4.350 -0.000 0.000 0.299 58 T C -0.680 174.033 174.700 0.022 0.000 1.052 58 T CA -1.084 61.017 62.100 0.001 0.000 0.996 58 T CB 2.166 70.936 68.868 -0.163 0.000 1.070 58 T HN 0.487 nan 8.240 nan 0.000 0.465 59 K N 1.037 121.471 120.400 0.057 0.000 2.328 59 K HA 0.727 5.047 4.320 -0.000 0.000 0.246 59 K C -1.621 174.930 176.600 -0.083 0.000 0.955 59 K CA -0.745 55.603 56.287 0.102 0.000 0.817 59 K CB 1.770 34.434 32.500 0.274 0.000 1.208 59 K HN 0.634 nan 8.250 nan 0.000 0.432 60 Y N -0.446 120.069 120.300 0.358 0.000 2.609 60 Y HA 0.522 5.072 4.550 -0.000 0.000 0.342 60 Y C -0.384 175.597 175.900 0.135 0.000 1.058 60 Y CA -1.310 56.862 58.100 0.120 0.000 1.055 60 Y CB 1.746 40.258 38.460 0.088 0.000 1.292 60 Y HN 0.588 nan 8.280 nan 0.000 0.476 61 A N 1.074 123.929 122.820 0.058 0.000 2.404 61 A HA 0.186 4.506 4.320 -0.000 0.000 0.273 61 A C 0.789 178.464 177.584 0.151 0.000 1.144 61 A CA -0.268 51.848 52.037 0.131 0.000 0.806 61 A CB -0.132 18.837 19.000 -0.051 0.000 1.080 61 A HN 0.907 nan 8.150 nan 0.000 0.509 62 D N 1.925 122.448 120.400 0.204 0.000 2.345 62 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 62 D C 2.294 178.623 176.300 0.048 0.000 1.024 62 D CA 2.558 56.630 54.000 0.119 0.000 0.893 62 D CB -0.071 40.797 40.800 0.113 0.000 0.907 62 D HN 0.722 nan 8.370 nan 0.000 0.452 63 S N -1.085 114.630 115.700 0.025 0.000 2.428 63 S HA -0.061 4.408 4.470 -0.000 0.000 0.230 63 S C 1.927 176.455 174.600 -0.120 0.000 1.014 63 S CA 0.760 58.937 58.200 -0.038 0.000 0.957 63 S CB 0.142 63.318 63.200 -0.039 0.000 0.784 63 S HN 0.166 nan 8.310 nan 0.000 0.499 64 V N 1.652 121.472 119.914 -0.157 0.000 3.645 64 V HA 0.211 4.330 4.120 -0.000 0.000 0.275 64 V C 0.180 176.125 176.094 -0.248 0.000 1.356 64 V CA -0.225 61.872 62.300 -0.338 0.000 1.051 64 V CB -0.145 31.338 31.823 -0.567 0.000 0.828 64 V HN 0.588 nan 8.190 nan 0.000 0.441 65 K N 0.747 121.075 120.400 -0.119 0.000 2.419 65 K HA 0.461 4.780 4.320 -0.000 0.000 0.282 65 K C 0.840 177.350 176.600 -0.151 0.000 1.056 65 K CA 0.762 56.957 56.287 -0.153 0.000 1.035 65 K CB 0.286 32.806 32.500 0.032 0.000 0.921 65 K HN 0.237 nan 8.250 nan 0.000 0.472 66 G N 3.419 112.085 108.800 -0.223 0.000 2.421 66 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.188 66 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.188 66 G C 0.791 175.630 174.900 -0.103 0.000 1.001 66 G CA -0.034 44.988 45.100 -0.130 0.000 0.693 66 G HN 0.653 nan 8.290 nan 0.000 0.479 67 R N -0.884 119.559 120.500 -0.094 0.000 2.507 67 R HA 0.499 4.839 4.340 -0.000 0.000 0.230 67 R C 0.347 176.817 176.300 0.282 0.000 0.897 67 R CA -0.273 55.859 56.100 0.052 0.000 1.006 67 R CB 0.568 30.894 30.300 0.042 0.000 1.341 67 R HN 0.285 nan 8.270 nan 0.000 0.604 68 F N 1.706 121.521 119.950 -0.224 0.000 2.508 68 F HA 0.474 5.001 4.527 -0.000 0.000 0.325 68 F C -0.237 175.449 175.800 -0.190 0.000 1.090 68 F CA -1.088 56.809 58.000 -0.171 0.000 0.945 68 F CB 2.680 41.623 39.000 -0.095 0.000 1.156 68 F HN -0.240 nan 8.300 nan 0.000 0.463 69 T N 4.483 119.082 114.554 0.076 0.000 2.881 69 T HA 0.377 4.726 4.350 -0.000 0.000 0.291 69 T C -0.732 174.106 174.700 0.229 0.000 0.990 69 T CA -0.412 61.798 62.100 0.185 0.000 0.976 69 T CB 1.538 70.450 68.868 0.073 0.000 0.970 69 T HN 0.414 nan 8.240 nan 0.000 0.438 70 I N 3.653 124.456 120.570 0.388 0.000 2.428 70 I HA 0.666 4.836 4.170 -0.000 0.000 0.296 70 I C 0.077 176.320 176.117 0.210 0.000 0.985 70 I CA 0.138 61.604 61.300 0.275 0.000 1.260 70 I CB 0.777 38.923 38.000 0.244 0.000 1.389 70 I HN 0.794 nan 8.210 nan 0.000 0.484 71 S N 7.008 122.852 115.700 0.240 0.000 2.638 71 S HA 0.755 5.225 4.470 -0.000 0.000 0.274 71 S C -1.044 173.717 174.600 0.267 0.000 1.157 71 S CA -1.023 57.308 58.200 0.218 0.000 0.826 71 S CB 2.120 65.454 63.200 0.223 0.000 1.139 71 S HN 0.841 nan 8.310 nan 0.000 0.474 72 R N 0.177 120.808 120.500 0.219 0.000 2.740 72 R HA 0.709 5.049 4.340 -0.000 0.000 0.273 72 R C -2.174 174.274 176.300 0.246 0.000 0.998 72 R CA -0.743 55.490 56.100 0.222 0.000 0.900 72 R CB 1.589 31.959 30.300 0.117 0.000 1.223 72 R HN 0.581 nan 8.270 nan 0.000 0.466 73 D N 1.275 121.826 120.400 0.253 0.000 2.440 73 D HA 0.214 4.854 4.640 -0.000 0.000 0.252 73 D C -0.488 175.908 176.300 0.159 0.000 1.180 73 D CA -0.534 53.587 54.000 0.203 0.000 0.894 73 D CB 1.212 42.169 40.800 0.262 0.000 1.111 73 D HN 0.540 nan 8.370 nan 0.000 0.544 74 N N 1.315 120.113 118.700 0.162 0.000 2.521 74 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 74 N C 1.257 176.806 175.510 0.066 0.000 1.146 74 N CA 0.162 53.311 53.050 0.166 0.000 0.893 74 N CB 0.442 39.005 38.487 0.127 0.000 0.975 74 N HN 0.227 nan 8.380 nan 0.000 0.451 75 S N 1.121 116.846 115.700 0.042 0.000 2.362 75 S HA 0.011 4.481 4.470 -0.000 0.000 0.221 75 S C 1.512 176.101 174.600 -0.019 0.000 1.032 75 S CA 0.929 59.137 58.200 0.013 0.000 0.973 75 S CB 0.125 63.337 63.200 0.021 0.000 0.849 75 S HN 0.415 nan 8.310 nan 0.000 0.465 76 K N 0.848 121.230 120.400 -0.030 0.000 2.374 76 K HA 0.275 4.595 4.320 -0.000 0.000 0.196 76 K C -0.199 176.281 176.600 -0.200 0.000 1.023 76 K CA 0.034 56.275 56.287 -0.076 0.000 1.103 76 K CB 0.113 32.596 32.500 -0.027 0.000 0.848 76 K HN 0.035 nan 8.250 nan 0.000 0.528 77 N N 1.125 119.669 118.700 -0.260 0.000 2.713 77 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 77 N C -0.388 174.434 175.510 -1.146 0.000 1.117 77 N CA 1.739 54.388 53.050 -0.670 0.000 0.770 77 N CB -1.599 36.556 38.487 -0.554 0.000 1.137 77 N HN 0.493 nan 8.380 nan 0.000 0.566 78 T N -1.148 112.998 114.554 -0.681 0.000 2.934 78 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 78 T C -0.219 174.077 174.700 -0.674 0.000 1.005 78 T CA -0.786 60.912 62.100 -0.670 0.000 1.041 78 T CB 1.442 70.046 68.868 -0.440 0.000 1.042 78 T HN 0.188 nan 8.240 nan 0.000 0.505 79 L N 3.401 124.293 121.223 -0.552 0.000 2.354 79 L HA 0.720 5.059 4.340 -0.000 0.000 0.269 79 L C -1.855 174.868 176.870 -0.245 0.000 1.005 79 L CA -0.775 53.909 54.840 -0.261 0.000 0.819 79 L CB 1.603 43.675 42.059 0.022 0.000 1.311 79 L HN 0.810 nan 8.230 nan 0.000 0.423 80 Y N 4.284 124.813 120.300 0.382 0.000 2.499 80 Y HA 0.703 5.253 4.550 -0.000 0.000 0.347 80 Y C -0.974 175.097 175.900 0.285 0.000 0.987 80 Y CA -0.869 57.416 58.100 0.308 0.000 1.044 80 Y CB 2.133 40.668 38.460 0.125 0.000 1.245 80 Y HN 0.495 nan 8.280 nan 0.000 0.461 81 L N 2.716 123.967 121.223 0.046 0.000 2.406 81 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 81 L C -1.086 175.564 176.870 -0.367 0.000 0.980 81 L CA -0.642 54.001 54.840 -0.328 0.000 0.831 81 L CB 1.745 43.165 42.059 -1.064 0.000 1.253 81 L HN 0.628 nan 8.230 nan 0.000 0.406 82 Q N 4.997 124.638 119.800 -0.265 0.000 2.349 82 Q HA 0.516 4.856 4.340 -0.000 0.000 0.254 82 Q C -1.363 174.348 176.000 -0.483 0.000 0.980 82 Q CA 0.365 55.994 55.803 -0.290 0.000 0.924 82 Q CB 0.924 29.572 28.738 -0.149 0.000 1.209 82 Q HN 0.623 nan 8.270 nan 0.000 0.445 83 M N 4.166 123.403 119.600 -0.605 0.000 2.101 83 M HA 0.425 4.904 4.480 -0.000 0.000 0.340 83 M C -0.913 175.180 176.300 -0.345 0.000 1.057 83 M CA -0.366 54.415 55.300 -0.864 0.000 0.984 83 M CB 1.289 33.224 32.600 -1.109 0.000 1.560 83 M HN 0.589 nan 8.290 nan 0.000 0.435 84 N N 0.003 118.628 118.700 -0.124 0.000 2.328 84 N HA 0.459 5.199 4.740 -0.000 0.000 0.299 84 N C -0.622 174.929 175.510 0.068 0.000 1.179 84 N CA -0.728 52.308 53.050 -0.023 0.000 0.793 84 N CB 1.866 40.339 38.487 -0.023 0.000 1.366 84 N HN 0.605 nan 8.380 nan 0.000 0.493 85 S N -0.048 115.670 115.700 0.029 0.000 3.631 85 S HA -0.172 4.298 4.470 -0.000 0.000 0.366 85 S C -0.009 174.628 174.600 0.062 0.000 0.993 85 S CA 0.139 58.358 58.200 0.033 0.000 1.167 85 S CB -1.621 61.593 63.200 0.024 0.000 0.909 85 S HN 0.396 nan 8.310 nan 0.000 0.478 86 L N 0.327 121.591 121.223 0.069 0.000 2.483 86 L HA 0.302 4.641 4.340 -0.000 0.000 0.276 86 L C 0.994 177.902 176.870 0.064 0.000 1.213 86 L CA 0.331 55.232 54.840 0.100 0.000 0.843 86 L CB 0.344 42.449 42.059 0.076 0.000 1.107 86 L HN 0.277 nan 8.230 nan 0.000 0.487 87 R N 0.722 121.265 120.500 0.071 0.000 2.939 87 R HA 0.518 4.858 4.340 -0.000 0.000 0.254 87 R C 0.610 176.946 176.300 0.060 0.000 1.123 87 R CA -0.060 56.068 56.100 0.047 0.000 1.020 87 R CB 0.972 31.289 30.300 0.029 0.000 1.206 87 R HN 0.618 nan 8.270 nan 0.000 0.491 88 A N 0.949 123.797 122.820 0.047 0.000 1.969 88 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 88 A C 1.369 178.995 177.584 0.070 0.000 1.169 88 A CA 1.601 53.673 52.037 0.058 0.000 0.635 88 A CB -0.567 18.459 19.000 0.043 0.000 0.810 88 A HN 0.786 nan 8.150 nan 0.000 0.445 89 E N 0.121 120.354 120.200 0.056 0.000 2.533 89 E HA -0.139 4.211 4.350 -0.000 0.000 0.201 89 E C -0.456 176.188 176.600 0.074 0.000 1.097 89 E CA 0.846 57.278 56.400 0.055 0.000 0.887 89 E CB -0.307 29.413 29.700 0.034 0.000 0.855 89 E HN 0.474 nan 8.360 nan 0.000 0.540 90 D N 1.331 121.798 120.400 0.111 0.000 2.342 90 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 90 D C -0.360 176.087 176.300 0.245 0.000 1.101 90 D CA 0.143 54.262 54.000 0.199 0.000 0.837 90 D CB 0.482 41.435 40.800 0.255 0.000 0.938 90 D HN 0.017 nan 8.370 nan 0.000 0.508 91 T N 1.340 115.993 114.554 0.165 0.000 2.779 91 T HA 0.552 4.901 4.350 -0.000 0.000 0.296 91 T C 0.174 174.948 174.700 0.124 0.000 0.938 91 T CA -0.165 62.030 62.100 0.158 0.000 1.119 91 T CB 1.154 70.098 68.868 0.127 0.000 0.891 91 T HN 0.135 nan 8.240 nan 0.000 0.526 92 A N 2.827 125.733 122.820 0.143 0.000 2.567 92 A HA 0.695 5.014 4.320 -0.000 0.000 0.291 92 A C -0.031 177.559 177.584 0.009 0.000 1.048 92 A CA -1.184 50.846 52.037 -0.012 0.000 0.661 92 A CB 0.682 19.508 19.000 -0.290 0.000 1.288 92 A HN 0.734 nan 8.150 nan 0.000 0.424 93 T N -0.629 113.868 114.554 -0.095 0.000 2.817 93 T HA 0.631 4.980 4.350 -0.000 0.000 0.293 93 T C -0.830 173.697 174.700 -0.290 0.000 0.964 93 T CA 0.044 62.068 62.100 -0.127 0.000 1.085 93 T CB 0.213 68.971 68.868 -0.184 0.000 0.921 93 T HN 0.402 nan 8.240 nan 0.000 0.502 94 Y N 1.789 122.000 120.300 -0.147 0.000 2.331 94 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 94 Y C -0.393 175.520 175.900 0.022 0.000 0.992 94 Y CA -1.192 56.924 58.100 0.027 0.000 1.121 94 Y CB 1.167 39.667 38.460 0.068 0.000 1.184 94 Y HN 0.639 nan 8.280 nan 0.000 0.469 95 Y N 1.824 122.420 120.300 0.494 0.000 2.360 95 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 95 Y C 0.284 176.356 175.900 0.286 0.000 1.039 95 Y CA -1.384 56.959 58.100 0.405 0.000 1.109 95 Y CB 1.040 39.772 38.460 0.453 0.000 1.201 95 Y HN 0.685 nan 8.280 nan 0.000 0.458 96 c N 1.067 119.689 118.600 0.037 0.000 2.463 96 c HA 0.961 5.530 4.570 -0.000 0.000 0.380 96 c C 0.258 174.210 174.090 -0.231 0.000 1.264 96 c CA -0.674 55.344 56.329 -0.518 0.000 2.161 96 c CB -0.370 41.575 42.510 -0.942 0.000 2.515 96 c HN 0.973 nan 8.230 nan 0.000 0.565 97 A N 2.959 125.625 122.820 -0.258 0.000 2.539 97 A HA 0.960 5.280 4.320 -0.000 0.000 0.296 97 A C -0.448 177.138 177.584 0.003 0.000 1.073 97 A CA -0.927 50.933 52.037 -0.295 0.000 0.700 97 A CB 1.336 19.904 19.000 -0.721 0.000 1.296 97 A HN 1.152 nan 8.150 nan 0.000 0.405 98 R N 0.691 121.175 120.500 -0.026 0.000 2.832 98 R HA 0.733 5.073 4.340 -0.000 0.000 0.271 98 R C -0.475 175.929 176.300 0.172 0.000 0.996 98 R CA -0.558 55.569 56.100 0.045 0.000 0.977 98 R CB 1.216 31.415 30.300 -0.170 0.000 1.168 98 R HN 0.657 nan 8.270 nan 0.000 0.482 99 E N 0.375 120.700 120.200 0.208 0.000 2.313 99 E HA 0.213 4.563 4.350 -0.000 0.000 0.272 99 E C 0.391 177.031 176.600 0.067 0.000 1.038 99 E CA -0.193 56.338 56.400 0.218 0.000 0.863 99 E CB 1.345 31.188 29.700 0.237 0.000 1.060 99 E HN 0.847 nan 8.360 nan 0.000 0.402 100 G N 2.515 111.170 108.800 -0.241 0.000 2.426 100 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 100 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 100 G C 0.853 175.757 174.900 0.007 0.000 1.156 100 G CA 0.615 45.589 45.100 -0.209 0.000 0.802 100 G HN 0.724 nan 8.290 nan 0.000 0.534 101 H N -2.417 116.501 119.070 -0.254 0.000 5.297 101 H HA -0.062 4.494 4.556 -0.000 0.000 0.086 101 H C 0.381 175.600 175.328 -0.183 0.000 1.319 101 H CA 0.496 56.458 56.048 -0.143 0.000 0.457 101 H CB -0.256 29.474 29.762 -0.053 0.000 1.612 101 H HN 0.283 nan 8.280 nan 0.000 0.089 102 N N 0.244 118.883 118.700 -0.102 0.000 2.067 102 N HA 0.064 4.804 4.740 -0.000 0.000 0.227 102 N C -0.947 174.073 175.510 -0.817 0.000 1.348 102 N CA 0.776 53.586 53.050 -0.400 0.000 0.879 102 N CB 0.999 39.340 38.487 -0.245 0.000 1.109 102 N HN 0.307 nan 8.380 nan 0.000 0.501 103 D N -0.289 119.825 120.400 -0.477 0.000 2.907 103 D HA -0.166 4.474 4.640 -0.000 0.000 0.226 103 D C -1.180 174.871 176.300 -0.416 0.000 1.141 103 D CA 0.460 54.370 54.000 -0.150 0.000 0.779 103 D CB -1.398 39.407 40.800 0.008 0.000 1.095 103 D HN 0.442 nan 8.370 nan 0.000 0.430 104 W N 1.819 123.036 121.300 -0.138 0.000 1.371 104 W HA 0.283 4.943 4.660 -0.000 0.000 0.482 104 W C 0.516 176.822 176.519 -0.355 0.000 0.640 104 W CA -0.482 56.759 57.345 -0.174 0.000 2.164 104 W CB -1.708 27.665 29.460 -0.145 0.000 1.613 104 W HN 0.136 nan 8.180 nan 0.000 0.212 105 Y N -1.132 119.055 120.300 -0.188 0.000 2.633 105 Y HA 0.774 5.323 4.550 -0.000 0.000 0.339 105 Y C -0.990 174.572 175.900 -0.562 0.000 1.045 105 Y CA -3.004 54.772 58.100 -0.541 0.000 1.098 105 Y CB 0.392 38.749 38.460 -0.172 0.000 1.296 105 Y HN -0.111 nan 8.280 nan 0.000 0.494 106 F N 1.413 121.449 119.950 0.143 0.000 2.361 106 F HA 0.295 4.822 4.527 -0.000 0.000 0.364 106 F C 0.246 176.151 175.800 0.175 0.000 1.117 106 F CA -1.151 56.815 58.000 -0.056 0.000 1.071 106 F CB 1.034 39.730 39.000 -0.506 0.000 1.188 106 F HN 0.635 nan 8.300 nan 0.000 0.464 107 D N 1.629 122.175 120.400 0.243 0.000 2.369 107 D HA 0.199 4.839 4.640 -0.000 0.000 0.211 107 D C -0.235 176.165 176.300 0.166 0.000 1.077 107 D CA 0.315 54.475 54.000 0.267 0.000 0.842 107 D CB 0.489 41.443 40.800 0.256 0.000 0.947 107 D HN 0.350 nan 8.370 nan 0.000 0.509 108 L N -0.199 121.062 121.223 0.063 0.000 2.545 108 L HA 0.502 4.841 4.340 -0.000 0.000 0.258 108 L C -2.100 174.744 176.870 -0.044 0.000 0.942 108 L CA -0.467 54.404 54.840 0.051 0.000 0.855 108 L CB 2.094 44.070 42.059 -0.138 0.000 1.374 108 L HN -0.095 nan 8.230 nan 0.000 0.411 109 W N 2.709 124.013 121.300 0.007 0.000 2.839 109 W HA 0.721 5.380 4.660 -0.001 0.000 0.334 109 W C 0.569 177.123 176.519 0.058 0.000 1.064 109 W CA -0.671 56.688 57.345 0.023 0.000 1.236 109 W CB 1.919 31.353 29.460 -0.044 0.000 1.405 109 W HN 0.694 nan 8.180 nan 0.000 0.478 110 G N 1.472 110.454 108.800 0.303 0.000 2.651 110 G HA2 0.304 4.264 3.960 -0.000 0.000 0.260 110 G HA3 0.304 4.264 3.960 -0.000 0.000 0.260 110 G C 0.610 175.749 174.900 0.398 0.000 1.216 110 G CA -0.658 44.602 45.100 0.268 0.000 0.913 110 G HN 0.681 nan 8.290 nan 0.000 0.535 111 R N -0.879 119.794 120.500 0.287 0.000 2.317 111 R HA 0.451 4.791 4.340 -0.000 0.000 0.208 111 R C 1.045 177.489 176.300 0.241 0.000 0.914 111 R CA 0.429 56.702 56.100 0.289 0.000 1.060 111 R CB -0.285 30.116 30.300 0.168 0.000 1.015 111 R HN 1.389 nan 8.270 nan 0.000 0.498 112 G N 0.309 109.198 108.800 0.147 0.000 2.787 112 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.685 112 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.685 112 G C -0.430 174.455 174.900 -0.025 0.000 1.437 112 G CA -0.293 44.729 45.100 -0.129 0.000 0.872 112 G HN 0.629 nan 8.290 nan 0.000 0.566 113 T N -1.799 112.749 114.554 -0.009 0.000 2.916 113 T HA 0.726 5.076 4.350 -0.000 0.000 0.305 113 T C 0.065 174.785 174.700 0.034 0.000 1.119 113 T CA -0.229 61.886 62.100 0.024 0.000 1.008 113 T CB 1.803 70.701 68.868 0.051 0.000 1.129 113 T HN 2.023 nan 8.240 nan 0.000 0.480 114 L N 1.049 122.290 121.223 0.031 0.000 2.312 114 L HA 0.938 5.277 4.340 -0.000 0.000 0.281 114 L C -1.224 175.690 176.870 0.073 0.000 1.070 114 L CA -0.912 53.959 54.840 0.051 0.000 0.805 114 L CB 1.086 43.162 42.059 0.028 0.000 1.174 114 L HN 0.513 nan 8.230 nan 0.000 0.434 115 V N 2.537 122.526 119.914 0.126 0.000 2.588 115 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 115 V C -0.282 175.895 176.094 0.138 0.000 1.042 115 V CA -0.212 62.160 62.300 0.120 0.000 0.877 115 V CB 2.183 34.087 31.823 0.135 0.000 0.996 115 V HN 0.962 nan 8.190 nan 0.000 0.425 116 T N 2.771 117.392 114.554 0.111 0.000 2.965 116 T HA 0.438 4.788 4.350 -0.000 0.000 0.306 116 T C -0.619 174.161 174.700 0.133 0.000 0.991 116 T CA -0.497 61.683 62.100 0.134 0.000 1.001 116 T CB 1.436 70.389 68.868 0.142 0.000 0.984 116 T HN 0.273 nan 8.240 nan 0.000 0.446 117 V N 2.904 122.894 119.914 0.127 0.000 2.288 117 V HA 0.679 4.798 4.120 -0.000 0.000 0.266 117 V C 0.192 176.338 176.094 0.085 0.000 1.048 117 V CA -0.295 62.061 62.300 0.094 0.000 0.842 117 V CB 0.512 32.385 31.823 0.084 0.000 1.064 117 V HN 0.949 nan 8.190 nan 0.000 0.472 118 S N 2.430 118.172 115.700 0.070 0.000 2.546 118 S HA 0.416 4.886 4.470 -0.000 0.000 0.272 118 S C 0.964 175.491 174.600 -0.122 0.000 1.140 118 S CA -0.228 57.970 58.200 -0.003 0.000 0.920 118 S CB 2.248 65.507 63.200 0.098 0.000 1.083 118 S HN 0.621 nan 8.310 nan 0.000 0.476 119 S N 3.542 119.142 115.700 -0.167 0.000 2.343 119 S HA -0.020 4.450 4.470 -0.000 0.000 0.219 119 S C 2.281 176.703 174.600 -0.296 0.000 1.033 119 S CA 1.230 59.322 58.200 -0.179 0.000 1.014 119 S CB -1.090 62.024 63.200 -0.143 0.000 0.915 119 S HN 1.338 nan 8.310 nan 0.000 0.435 120 A N 0.991 123.525 122.820 -0.477 0.000 1.745 120 A HA -0.343 3.976 4.320 -0.000 0.000 0.339 120 A C 1.133 178.450 177.584 -0.444 0.000 4.536 120 A CA 2.153 53.770 52.037 -0.701 0.000 1.018 120 A CB -1.638 16.277 19.000 -1.807 0.000 0.591 120 A HN 1.297 nan 8.150 nan 0.000 0.481 121 S N -4.185 111.283 115.700 -0.387 0.000 3.425 121 S HA 0.091 4.560 4.470 -0.000 0.000 0.815 121 S C 0.024 174.600 174.600 -0.039 0.000 1.102 121 S CA 1.347 59.464 58.200 -0.138 0.000 1.114 121 S CB -1.219 61.924 63.200 -0.094 0.000 0.716 121 S HN 2.475 nan 8.310 nan 0.000 0.321 122 T N 3.104 117.717 114.554 0.099 0.000 2.884 122 T HA 0.580 4.930 4.350 -0.000 0.000 0.298 122 T C 0.092 174.884 174.700 0.153 0.000 0.998 122 T CA 0.168 62.394 62.100 0.211 0.000 1.124 122 T CB 1.081 70.085 68.868 0.227 0.000 0.931 122 T HN 0.659 nan 8.240 nan 0.000 0.531 123 K N 1.905 122.415 120.400 0.183 0.000 1.828 123 K HA 0.757 5.077 4.320 -0.000 0.000 0.268 123 K C 0.004 176.652 176.600 0.080 0.000 0.973 123 K CA -0.740 55.615 56.287 0.113 0.000 1.093 123 K CB 1.568 34.117 32.500 0.082 0.000 2.798 123 K HN 0.890 nan 8.250 nan 0.000 1.015 124 G N 0.788 109.609 108.800 0.034 0.000 2.720 124 G HA2 0.365 4.325 3.960 -0.000 0.000 0.295 124 G HA3 0.365 4.325 3.960 -0.000 0.000 0.295 124 G C -2.560 172.311 174.900 -0.049 0.000 1.437 124 G CA -0.957 44.118 45.100 -0.041 0.000 0.886 124 G HN 0.190 nan 8.290 nan 0.000 0.509 125 P HA -0.049 nan 4.420 nan 0.000 0.205 125 P C 0.694 177.901 177.300 -0.154 0.000 1.203 125 P CA 2.018 64.969 63.100 -0.247 0.000 0.926 125 P CB -0.112 31.399 31.700 -0.314 0.000 0.767 126 S N -2.471 113.169 115.700 -0.099 0.000 3.723 126 S HA -0.063 4.406 4.470 -0.000 0.000 0.621 126 S C -0.330 174.112 174.600 -0.264 0.000 0.618 126 S CA -0.179 58.011 58.200 -0.017 0.000 1.427 126 S CB -2.738 60.582 63.200 0.200 0.000 0.882 126 S HN 0.120 nan 8.310 nan 0.000 0.913 127 V N 4.612 124.459 119.914 -0.112 0.000 2.439 127 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 127 V C 0.815 177.002 176.094 0.154 0.000 1.040 127 V CA 0.019 62.251 62.300 -0.113 0.000 1.002 127 V CB -0.400 31.380 31.823 -0.072 0.000 1.000 127 V HN 0.644 nan 8.190 nan 0.000 0.477 128 F N 6.146 126.103 119.950 0.011 0.000 2.404 128 F HA 0.352 4.879 4.527 -0.000 0.000 0.345 128 F C -1.471 174.347 175.800 0.030 0.000 1.110 128 F CA -2.782 55.230 58.000 0.021 0.000 1.130 128 F CB 1.431 40.448 39.000 0.029 0.000 1.129 128 F HN 0.357 nan 8.300 nan 0.000 0.500 129 P HA -0.149 nan 4.420 nan 0.000 0.237 129 P C 0.036 177.423 177.300 0.145 0.000 1.149 129 P CA 0.291 63.475 63.100 0.139 0.000 1.254 129 P CB -0.140 31.618 31.700 0.095 0.000 1.382 130 L N 1.640 122.959 121.223 0.159 0.000 3.741 130 L HA -0.198 4.141 4.340 -0.000 0.000 0.421 130 L C 0.492 177.442 176.870 0.135 0.000 0.871 130 L CA -0.100 54.846 54.840 0.177 0.000 0.813 130 L CB -0.359 41.855 42.059 0.257 0.000 1.331 130 L HN 0.386 nan 8.230 nan 0.000 0.753 131 A N 6.373 129.260 122.820 0.111 0.000 2.386 131 A HA 0.593 4.913 4.320 -0.000 0.000 0.246 131 A C -1.694 175.912 177.584 0.038 0.000 1.089 131 A CA -0.108 51.968 52.037 0.066 0.000 0.790 131 A CB 0.134 19.169 19.000 0.057 0.000 1.042 131 A HN 0.782 nan 8.150 nan 0.000 0.497 132 P HA 0.190 nan 4.420 nan 0.000 0.411 132 P C 0.242 177.516 177.300 -0.043 0.000 1.133 132 P CA 0.531 63.608 63.100 -0.039 0.000 1.549 132 P CB -0.059 31.584 31.700 -0.095 0.000 1.380 133 C N 0.122 119.402 119.300 -0.034 0.000 0.168 133 C HA -0.018 4.442 4.460 -0.000 0.000 0.017 133 C C 0.136 175.095 174.990 -0.051 0.000 0.171 133 C CA 1.298 60.296 59.018 -0.034 0.000 0.499 133 C CB -1.767 25.961 27.740 -0.020 0.000 3.212 133 C HN 0.742 nan 8.230 nan 0.000 1.118 134 S N -0.537 115.140 115.700 -0.039 0.000 3.052 134 S HA -0.041 4.429 4.470 -0.000 0.000 0.831 134 S C 0.207 174.784 174.600 -0.038 0.000 0.941 134 S CA 0.529 58.705 58.200 -0.039 0.000 1.352 134 S CB -0.363 62.808 63.200 -0.049 0.000 0.958 134 S HN 1.196 nan 8.310 nan 0.000 0.243 135 R N 0.635 121.118 120.500 -0.029 0.000 2.080 135 R HA 0.230 4.570 4.340 -0.000 0.000 0.222 135 R C 0.260 176.543 176.300 -0.028 0.000 1.107 135 R CA 1.493 57.578 56.100 -0.025 0.000 0.980 135 R CB 0.009 30.299 30.300 -0.016 0.000 0.879 135 R HN 0.512 nan 8.270 nan 0.000 0.439 136 S N 0.492 116.177 115.700 -0.026 0.000 2.645 136 S HA 0.060 4.530 4.470 -0.000 0.000 0.168 136 S C -1.086 173.503 174.600 -0.017 0.000 0.988 136 S CA -0.450 57.737 58.200 -0.022 0.000 1.132 136 S CB 1.270 64.464 63.200 -0.009 0.000 1.691 136 S HN 0.495 nan 8.310 nan 0.000 0.457 137 T N -1.732 112.804 114.554 -0.030 0.000 2.792 137 T HA 0.852 5.201 4.350 -0.000 0.000 0.280 137 T C 0.148 174.837 174.700 -0.018 0.000 0.990 137 T CA -0.324 61.767 62.100 -0.016 0.000 0.960 137 T CB 2.068 70.927 68.868 -0.014 0.000 0.939 137 T HN 0.104 nan 8.240 nan 0.000 0.439 138 S N 2.696 118.412 115.700 0.026 0.000 4.659 138 S HA 0.440 4.910 4.470 -0.000 0.000 0.164 138 S C -1.049 173.586 174.600 0.057 0.000 1.222 138 S CA -0.335 57.885 58.200 0.032 0.000 1.108 138 S CB 0.228 63.441 63.200 0.023 0.000 2.063 138 S HN 0.806 nan 8.310 nan 0.000 0.747 139 E N 0.476 120.709 120.200 0.054 0.000 3.165 139 E HA 0.301 4.651 4.350 -0.000 0.000 0.299 139 E C -0.967 175.656 176.600 0.039 0.000 1.083 139 E CA 0.181 56.613 56.400 0.053 0.000 1.121 139 E CB 0.860 30.584 29.700 0.039 0.000 1.274 139 E HN 0.437 nan 8.360 nan 0.000 0.394 140 S N -1.785 113.941 115.700 0.043 0.000 4.151 140 S HA 0.345 4.815 4.470 -0.000 0.000 0.220 140 S C 0.300 174.917 174.600 0.029 0.000 1.151 140 S CA -0.254 57.963 58.200 0.028 0.000 1.347 140 S CB 0.394 63.606 63.200 0.021 0.000 1.781 140 S HN 0.129 nan 8.310 nan 0.000 0.681 141 T N -0.383 114.186 114.554 0.024 0.000 2.909 141 T HA 0.822 5.171 4.350 -0.000 0.000 0.286 141 T C 0.863 175.587 174.700 0.041 0.000 1.002 141 T CA -0.201 61.911 62.100 0.021 0.000 1.074 141 T CB 1.378 70.251 68.868 0.009 0.000 0.984 141 T HN 0.844 nan 8.240 nan 0.000 0.495 142 A N 2.618 125.465 122.820 0.045 0.000 1.972 142 A HA 0.776 5.095 4.320 -0.000 0.000 0.219 142 A C 1.233 178.839 177.584 0.036 0.000 1.467 142 A CA 0.465 52.560 52.037 0.097 0.000 0.631 142 A CB -1.056 18.055 19.000 0.184 0.000 1.143 142 A HN 2.486 nan 8.150 nan 0.000 0.502 143 A N -1.972 120.844 122.820 -0.006 0.000 2.425 143 A HA 0.183 4.503 4.320 -0.000 0.000 0.682 143 A C -1.002 176.558 177.584 -0.040 0.000 0.148 143 A CA 0.183 52.206 52.037 -0.024 0.000 0.059 143 A CB -1.716 17.287 19.000 0.005 0.000 3.953 143 A HN 1.161 nan 8.150 nan 0.000 0.545 144 L N 1.941 123.123 121.223 -0.070 0.000 2.438 144 L HA 0.794 5.134 4.340 -0.000 0.000 0.270 144 L C 0.592 177.511 176.870 0.082 0.000 0.972 144 L CA 0.714 55.540 54.840 -0.024 0.000 0.831 144 L CB 2.191 44.186 42.059 -0.106 0.000 1.273 144 L HN 1.566 nan 8.230 nan 0.000 0.405 145 G N 1.902 110.802 108.800 0.167 0.000 2.883 145 G HA2 0.376 4.336 3.960 -0.000 0.000 0.285 145 G HA3 0.376 4.336 3.960 -0.000 0.000 0.285 145 G C -1.031 174.013 174.900 0.241 0.000 1.526 145 G CA -0.326 44.915 45.100 0.236 0.000 1.062 145 G HN 0.594 nan 8.290 nan 0.000 0.550 146 c N 3.329 122.108 118.600 0.298 0.000 2.540 146 c HA 0.283 4.853 4.570 -0.000 0.000 0.377 146 c C 0.715 174.872 174.090 0.111 0.000 1.274 146 c CA -0.457 55.982 56.329 0.185 0.000 1.718 146 c CB -0.831 41.744 42.510 0.108 0.000 2.391 146 c HN 0.644 nan 8.230 nan 0.000 0.565 147 L N 6.275 127.545 121.223 0.079 0.000 2.360 147 L HA 0.351 4.690 4.340 -0.000 0.000 0.276 147 L C -0.104 176.639 176.870 -0.211 0.000 1.121 147 L CA 0.723 55.556 54.840 -0.011 0.000 0.845 147 L CB 0.884 42.983 42.059 0.067 0.000 1.143 147 L HN 0.478 nan 8.230 nan 0.000 0.452 148 V N 6.283 126.098 119.914 -0.164 0.000 2.284 148 V HA 0.417 4.537 4.120 -0.000 0.000 0.274 148 V C 0.147 176.174 176.094 -0.112 0.000 1.023 148 V CA -0.755 61.415 62.300 -0.216 0.000 0.808 148 V CB 0.894 32.632 31.823 -0.142 0.000 1.035 148 V HN 0.669 nan 8.190 nan 0.000 0.445 149 K N 2.123 122.347 120.400 -0.294 0.000 2.208 149 K HA 0.439 4.759 4.320 -0.000 0.000 0.247 149 K C -0.838 175.811 176.600 0.082 0.000 0.953 149 K CA -0.844 55.377 56.287 -0.110 0.000 0.837 149 K CB 1.264 33.614 32.500 -0.249 0.000 1.131 149 K HN 0.639 nan 8.250 nan 0.000 0.431 150 D N 1.930 122.412 120.400 0.136 0.000 3.898 150 D HA -0.246 4.394 4.640 -0.000 0.000 0.217 150 D C -1.215 175.213 176.300 0.213 0.000 1.023 150 D CA 1.520 55.589 54.000 0.114 0.000 1.163 150 D CB -0.725 40.130 40.800 0.091 0.000 0.753 150 D HN 0.504 nan 8.370 nan 0.000 0.386 151 Y N -0.468 119.830 120.300 -0.004 0.000 2.620 151 Y HA 0.666 5.215 4.550 -0.000 0.000 0.331 151 Y C -1.996 173.942 175.900 0.062 0.000 1.173 151 Y CA -1.564 56.504 58.100 -0.052 0.000 1.076 151 Y CB 0.993 39.306 38.460 -0.245 0.000 1.336 151 Y HN 0.117 nan 8.280 nan 0.000 0.459 152 F N 4.180 124.094 119.950 -0.060 0.000 2.581 152 F HA 0.856 5.383 4.527 -0.000 0.000 0.311 152 F C -2.840 173.089 175.800 0.215 0.000 1.113 152 F CA -1.937 56.012 58.000 -0.085 0.000 0.935 152 F CB 2.829 41.713 39.000 -0.192 0.000 1.232 152 F HN 0.426 nan 8.300 nan 0.000 0.445 153 P HA 0.326 nan 4.420 nan 0.000 0.341 153 P C -1.239 176.228 177.300 0.277 0.000 1.255 153 P CA -0.498 62.398 63.100 -0.339 0.000 0.790 153 P CB 1.071 32.376 31.700 -0.658 0.000 1.437 154 E N 0.048 120.382 120.200 0.223 0.000 2.408 154 E HA 0.228 4.577 4.350 -0.000 0.000 0.259 154 E C -1.857 174.794 176.600 0.085 0.000 1.110 154 E CA -0.803 55.664 56.400 0.111 0.000 0.929 154 E CB -0.653 28.965 29.700 -0.137 0.000 0.971 154 E HN 0.427 nan 8.360 nan 0.000 0.438 155 P HA 0.443 nan 4.420 nan 0.000 0.310 155 P C -1.218 176.144 177.300 0.103 0.000 1.278 155 P CA -0.755 62.387 63.100 0.070 0.000 0.892 155 P CB 1.343 33.046 31.700 0.005 0.000 1.352 156 V N -0.362 119.586 119.914 0.057 0.000 2.623 156 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 156 V C -0.335 175.745 176.094 -0.023 0.000 1.054 156 V CA -0.418 61.887 62.300 0.008 0.000 0.882 156 V CB 1.878 33.668 31.823 -0.055 0.000 1.002 156 V HN 0.539 nan 8.190 nan 0.000 0.424 157 T N 4.179 118.710 114.554 -0.038 0.000 2.749 157 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 157 T C -0.330 174.325 174.700 -0.075 0.000 0.936 157 T CA -0.131 61.942 62.100 -0.045 0.000 1.060 157 T CB 1.373 70.216 68.868 -0.042 0.000 0.904 157 T HN 0.537 nan 8.240 nan 0.000 0.500 158 V N 3.489 123.359 119.914 -0.073 0.000 2.487 158 V HA 0.738 4.858 4.120 -0.000 0.000 0.298 158 V C -0.551 175.474 176.094 -0.115 0.000 1.028 158 V CA -0.221 62.002 62.300 -0.129 0.000 0.860 158 V CB 1.758 33.505 31.823 -0.125 0.000 0.991 158 V HN 0.976 nan 8.190 nan 0.000 0.427 159 S N 4.748 120.325 115.700 -0.207 0.000 2.745 159 S HA 0.799 5.269 4.470 -0.000 0.000 0.306 159 S C -1.605 172.810 174.600 -0.307 0.000 1.137 159 S CA -0.612 57.522 58.200 -0.110 0.000 0.900 159 S CB 1.767 64.937 63.200 -0.050 0.000 1.176 159 S HN 0.795 nan 8.310 nan 0.000 0.520 160 W N 0.611 121.918 121.300 0.012 0.000 3.032 160 W HA 0.457 5.117 4.660 -0.000 0.000 0.335 160 W C -0.637 175.890 176.519 0.014 0.000 1.154 160 W CA -0.564 56.800 57.345 0.033 0.000 1.204 160 W CB 0.527 30.022 29.460 0.058 0.000 1.416 160 W HN 0.589 nan 8.180 nan 0.000 0.521 161 N N 2.105 120.968 118.700 0.271 0.000 2.759 161 N HA -0.220 4.520 4.740 -0.000 0.000 0.277 161 N C -0.512 175.039 175.510 0.068 0.000 0.982 161 N CA 1.675 54.799 53.050 0.123 0.000 0.833 161 N CB -1.167 37.366 38.487 0.076 0.000 0.927 161 N HN 0.554 nan 8.380 nan 0.000 0.573 162 S N -1.282 114.441 115.700 0.038 0.000 3.388 162 S HA -0.095 4.375 4.470 -0.000 0.000 0.569 162 S C 1.119 175.733 174.600 0.022 0.000 0.676 162 S CA 0.369 58.577 58.200 0.013 0.000 1.373 162 S CB -0.816 62.388 63.200 0.006 0.000 1.106 162 S HN 1.133 nan 8.310 nan 0.000 0.833 163 G N 2.342 111.150 108.800 0.013 0.000 1.969 163 G HA2 0.272 4.232 3.960 -0.000 0.000 0.238 163 G HA3 0.272 4.232 3.960 -0.000 0.000 0.238 163 G C 0.411 175.329 174.900 0.030 0.000 0.690 163 G CA 0.641 45.754 45.100 0.021 0.000 0.979 163 G HN 2.163 nan 8.290 nan 0.000 0.375 164 A N 0.184 123.036 122.820 0.052 0.000 1.482 164 A HA 0.471 4.791 4.320 -0.000 0.000 0.243 164 A C -0.592 177.023 177.584 0.052 0.000 1.280 164 A CA 0.002 52.064 52.037 0.041 0.000 1.073 164 A CB -0.127 18.884 19.000 0.019 0.000 0.937 164 A HN 1.660 nan 8.150 nan 0.000 0.497 165 L N 2.006 123.273 121.223 0.074 0.000 2.378 165 L HA 0.363 4.703 4.340 -0.000 0.000 0.256 165 L C 0.425 177.327 176.870 0.052 0.000 1.316 165 L CA 0.459 55.336 54.840 0.060 0.000 0.835 165 L CB 0.775 42.895 42.059 0.102 0.000 0.987 165 L HN 0.476 nan 8.230 nan 0.000 0.534 166 T N -2.233 112.327 114.554 0.010 0.000 3.086 166 T HA 0.089 4.439 4.350 -0.000 0.000 0.250 166 T C 0.880 175.537 174.700 -0.071 0.000 1.074 166 T CA 0.363 62.449 62.100 -0.024 0.000 0.988 166 T CB 0.013 68.867 68.868 -0.022 0.000 0.988 166 T HN 0.512 nan 8.240 nan 0.000 0.530 167 S N 2.723 118.388 115.700 -0.058 0.000 3.232 167 S HA 0.416 4.886 4.470 -0.000 0.000 0.298 167 S C 1.111 175.662 174.600 -0.083 0.000 1.159 167 S CA -0.237 57.927 58.200 -0.061 0.000 1.240 167 S CB -1.175 61.999 63.200 -0.044 0.000 1.584 167 S HN 0.810 nan 8.310 nan 0.000 0.558 168 G N 0.481 109.218 108.800 -0.104 0.000 3.445 168 G HA2 0.028 3.988 3.960 -0.000 0.000 0.634 168 G HA3 0.028 3.988 3.960 -0.000 0.000 0.634 168 G C -0.780 174.014 174.900 -0.177 0.000 0.909 168 G CA -0.393 44.638 45.100 -0.114 0.000 0.740 168 G HN 1.256 nan 8.290 nan 0.000 0.441 169 V N 4.262 124.017 119.914 -0.265 0.000 2.881 169 V HA 0.564 4.684 4.120 -0.000 0.000 0.275 169 V C -1.086 174.758 176.094 -0.416 0.000 1.518 169 V CA -0.897 61.234 62.300 -0.280 0.000 0.936 169 V CB 1.966 33.662 31.823 -0.213 0.000 1.165 169 V HN 1.252 nan 8.190 nan 0.000 0.447 170 H N 2.544 121.519 119.070 -0.158 0.000 2.924 170 H HA 0.626 5.181 4.556 -0.000 0.000 0.333 170 H C -0.531 174.617 175.328 -0.301 0.000 0.979 170 H CA -0.293 55.587 56.048 -0.279 0.000 1.326 170 H CB 2.043 31.553 29.762 -0.420 0.000 1.600 170 H HN 0.560 nan 8.280 nan 0.000 0.520 171 T N 4.778 119.239 114.554 -0.155 0.000 2.770 171 T HA 0.267 4.617 4.350 -0.000 0.000 0.297 171 T C -0.099 174.515 174.700 -0.143 0.000 0.997 171 T CA -0.611 61.442 62.100 -0.079 0.000 0.949 171 T CB -0.091 68.793 68.868 0.028 0.000 0.941 171 T HN 0.234 nan 8.240 nan 0.000 0.457 172 F N 4.552 124.565 119.950 0.105 0.000 2.450 172 F HA 0.325 4.852 4.527 -0.000 0.000 0.339 172 F C -1.235 174.592 175.800 0.046 0.000 1.146 172 F CA -2.076 55.968 58.000 0.072 0.000 1.267 172 F CB 0.099 39.136 39.000 0.061 0.000 1.178 172 F HN 0.327 nan 8.300 nan 0.000 0.585 173 P HA 0.150 nan 4.420 nan 0.000 0.271 173 P C -0.710 176.640 177.300 0.083 0.000 1.216 173 P CA -0.318 62.842 63.100 0.101 0.000 0.776 173 P CB 0.686 32.430 31.700 0.073 0.000 0.881 174 A N 3.120 125.947 122.820 0.010 0.000 2.429 174 A HA 0.384 4.704 4.320 -0.000 0.000 0.242 174 A C 0.433 177.993 177.584 -0.040 0.000 1.088 174 A CA -0.007 52.014 52.037 -0.028 0.000 0.784 174 A CB -0.114 18.783 19.000 -0.171 0.000 1.038 174 A HN 0.408 nan 8.150 nan 0.000 0.501 175 V N -0.723 119.205 119.914 0.024 0.000 3.165 175 V HA 0.795 4.915 4.120 -0.000 0.000 0.307 175 V C -0.506 175.709 176.094 0.201 0.000 1.281 175 V CA -0.576 61.772 62.300 0.080 0.000 1.056 175 V CB 1.687 33.548 31.823 0.063 0.000 1.178 175 V HN 1.037 nan 8.190 nan 0.000 0.475 176 L N 1.471 122.780 121.223 0.144 0.000 3.141 176 L HA 0.450 4.790 4.340 -0.000 0.000 0.254 176 L C -1.436 175.479 176.870 0.075 0.000 0.951 176 L CA 0.176 55.097 54.840 0.135 0.000 1.138 176 L CB 1.195 43.366 42.059 0.187 0.000 1.685 176 L HN 0.734 nan 8.230 nan 0.000 0.556 177 Q N 2.527 122.356 119.800 0.049 0.000 2.036 177 Q HA -0.094 4.246 4.340 -0.000 0.000 0.270 177 Q C 0.837 176.847 176.000 0.016 0.000 0.923 177 Q CA 0.853 56.676 55.803 0.034 0.000 0.476 177 Q CB -0.998 27.761 28.738 0.035 0.000 0.733 177 Q HN 0.981 nan 8.270 nan 0.000 0.324 178 S N -2.064 113.644 115.700 0.013 0.000 2.462 178 S HA -0.202 4.268 4.470 -0.000 0.000 0.243 178 S C 1.756 176.350 174.600 -0.010 0.000 1.003 178 S CA 1.611 59.814 58.200 0.004 0.000 0.970 178 S CB 0.150 63.353 63.200 0.006 0.000 0.762 178 S HN 0.612 nan 8.310 nan 0.000 0.510 179 S N 1.849 117.541 115.700 -0.012 0.000 2.354 179 S HA 0.180 4.650 4.470 -0.000 0.000 0.219 179 S C 1.752 176.317 174.600 -0.059 0.000 1.035 179 S CA 1.995 60.178 58.200 -0.028 0.000 1.037 179 S CB -0.901 62.289 63.200 -0.018 0.000 0.956 179 S HN 1.516 nan 8.310 nan 0.000 0.428 180 G N -0.333 108.427 108.800 -0.067 0.000 2.370 180 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.174 180 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.174 180 G C -0.067 174.753 174.900 -0.134 0.000 1.002 180 G CA 0.042 45.072 45.100 -0.116 0.000 0.730 180 G HN 0.524 nan 8.290 nan 0.000 0.497 181 L N -0.417 120.738 121.223 -0.113 0.000 0.000 181 L HA 0.730 5.069 4.340 -0.000 0.000 0.000 181 L C 0.180 176.894 176.870 -0.260 0.000 0.000 181 L CA -1.736 53.007 54.840 -0.161 0.000 0.000 181 L CB 0.938 42.942 42.059 -0.091 0.000 0.000 181 L HN 0.070 nan 8.230 nan 0.000 0.000 182 Y N -0.632 119.443 120.300 -0.375 0.000 2.419 182 Y HA 0.512 5.062 4.550 -0.000 0.000 0.328 182 Y C 0.229 175.915 175.900 -0.356 0.000 1.162 182 Y CA -0.549 57.203 58.100 -0.579 0.000 1.174 182 Y CB 2.129 39.911 38.460 -1.129 0.000 1.228 182 Y HN 0.440 nan 8.280 nan 0.000 0.473 183 S N 3.227 118.990 115.700 0.106 0.000 2.543 183 S HA 0.732 5.202 4.470 -0.000 0.000 0.271 183 S C -1.900 172.802 174.600 0.169 0.000 1.148 183 S CA -0.648 57.663 58.200 0.185 0.000 0.914 183 S CB 0.771 64.033 63.200 0.104 0.000 1.096 183 S HN 0.600 nan 8.310 nan 0.000 0.471 184 L N 1.318 122.650 121.223 0.182 0.000 2.518 184 L HA 0.922 5.262 4.340 -0.000 0.000 0.257 184 L C -0.534 176.424 176.870 0.146 0.000 0.980 184 L CA -0.509 54.427 54.840 0.160 0.000 0.837 184 L CB 1.556 43.721 42.059 0.176 0.000 1.410 184 L HN 0.441 nan 8.230 nan 0.000 0.410 185 S N 0.203 116.031 115.700 0.213 0.000 2.747 185 S HA 0.852 5.322 4.470 -0.000 0.000 0.300 185 S C -0.590 174.222 174.600 0.353 0.000 1.121 185 S CA -0.683 57.664 58.200 0.245 0.000 0.995 185 S CB 1.601 64.937 63.200 0.226 0.000 1.113 185 S HN 0.832 nan 8.310 nan 0.000 0.547 186 S N 0.992 116.897 115.700 0.341 0.000 2.720 186 S HA 0.550 5.020 4.470 -0.000 0.000 0.278 186 S C -1.017 173.855 174.600 0.453 0.000 1.172 186 S CA -0.651 57.772 58.200 0.371 0.000 1.019 186 S CB 0.516 63.924 63.200 0.347 0.000 1.049 186 S HN 0.831 nan 8.310 nan 0.000 0.483 187 V N 3.080 123.170 119.914 0.292 0.000 2.715 187 V HA 0.995 5.115 4.120 -0.000 0.000 0.310 187 V C -0.722 175.329 176.094 -0.073 0.000 1.054 187 V CA -0.523 61.874 62.300 0.162 0.000 0.928 187 V CB 1.628 33.572 31.823 0.202 0.000 1.007 187 V HN 0.680 nan 8.190 nan 0.000 0.437 188 V N 4.021 123.775 119.914 -0.267 0.000 2.789 188 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 188 V C -0.104 175.853 176.094 -0.228 0.000 1.073 188 V CA 0.523 62.576 62.300 -0.412 0.000 0.921 188 V CB 2.617 33.892 31.823 -0.913 0.000 1.009 188 V HN 1.439 nan 8.190 nan 0.000 0.426 189 T N 3.343 117.807 114.554 -0.149 0.000 2.841 189 T HA 0.773 5.122 4.350 -0.000 0.000 0.285 189 T C -0.907 173.747 174.700 -0.075 0.000 0.991 189 T CA -0.493 61.559 62.100 -0.080 0.000 0.966 189 T CB 1.219 70.075 68.868 -0.019 0.000 0.962 189 T HN 1.370 nan 8.240 nan 0.000 0.438 190 V N 0.354 120.224 119.914 -0.074 0.000 2.623 190 V HA 0.646 4.765 4.120 -0.000 0.000 0.304 190 V C -3.133 172.922 176.094 -0.064 0.000 1.054 190 V CA -2.971 59.287 62.300 -0.071 0.000 0.882 190 V CB 1.581 33.354 31.823 -0.084 0.000 1.002 190 V HN 0.609 nan 8.190 nan 0.000 0.424 191 P HA 0.049 nan 4.420 nan 0.000 0.252 191 P C 1.436 178.687 177.300 -0.082 0.000 1.183 191 P CA 1.197 64.272 63.100 -0.041 0.000 0.973 191 P CB 0.507 32.189 31.700 -0.031 0.000 0.990 192 S N 2.782 118.425 115.700 -0.095 0.000 2.570 192 S HA -0.401 4.069 4.470 -0.000 0.000 0.328 192 S C 1.335 175.713 174.600 -0.369 0.000 1.282 192 S CA 2.132 60.161 58.200 -0.285 0.000 1.204 192 S CB -1.982 61.156 63.200 -0.103 0.000 1.271 192 S HN 0.406 nan 8.310 nan 0.000 0.449 193 S N 2.090 117.677 115.700 -0.190 0.000 3.425 193 S HA -0.137 4.333 4.470 -0.000 0.000 0.377 193 S C -0.072 174.423 174.600 -0.176 0.000 0.989 193 S CA 0.940 59.056 58.200 -0.140 0.000 1.183 193 S CB -2.125 61.017 63.200 -0.097 0.000 0.908 193 S HN 0.950 nan 8.310 nan 0.000 0.472 194 N N -1.991 116.563 118.700 -0.243 0.000 4.221 194 N HA -0.132 4.607 4.740 -0.000 0.000 0.324 194 N C -0.565 174.803 175.510 -0.237 0.000 2.209 194 N CA 0.542 53.492 53.050 -0.166 0.000 2.828 194 N CB -1.023 37.419 38.487 -0.075 0.000 0.337 194 N HN 0.244 nan 8.380 nan 0.000 0.619 195 F N -0.279 119.784 119.950 0.189 0.000 2.706 195 F HA 0.404 4.930 4.527 -0.000 0.000 0.313 195 F C 1.868 177.772 175.800 0.175 0.000 1.096 195 F CA 0.497 58.673 58.000 0.294 0.000 1.219 195 F CB 1.057 40.166 39.000 0.183 0.000 1.051 195 F HN 0.668 nan 8.300 nan 0.000 0.568 196 G N -1.242 107.695 108.800 0.227 0.000 3.314 196 G HA2 0.067 4.027 3.960 -0.000 0.000 0.230 196 G HA3 0.067 4.027 3.960 -0.000 0.000 0.230 196 G C 1.086 176.024 174.900 0.063 0.000 1.058 196 G CA 0.272 45.454 45.100 0.136 0.000 0.926 196 G HN 0.136 nan 8.290 nan 0.000 0.564 197 T N -0.244 114.331 114.554 0.035 0.000 3.037 197 T HA 0.200 4.550 4.350 -0.000 0.000 0.252 197 T C 0.571 175.243 174.700 -0.045 0.000 1.073 197 T CA 0.587 62.685 62.100 -0.005 0.000 1.091 197 T CB 0.473 69.335 68.868 -0.010 0.000 0.935 197 T HN 0.168 nan 8.240 nan 0.000 0.488 198 Q N 1.699 121.455 119.800 -0.074 0.000 2.303 198 Q HA 0.392 4.732 4.340 -0.000 0.000 0.267 198 Q C -0.746 175.105 176.000 -0.247 0.000 1.011 198 Q CA -0.180 55.507 55.803 -0.194 0.000 0.740 198 Q CB 1.224 29.789 28.738 -0.288 0.000 1.250 198 Q HN 0.124 nan 8.270 nan 0.000 0.458 199 T N 2.232 116.683 114.554 -0.172 0.000 2.726 199 T HA 0.342 4.692 4.350 -0.000 0.000 0.294 199 T C -0.742 173.796 174.700 -0.269 0.000 1.013 199 T CA 0.236 62.307 62.100 -0.049 0.000 0.996 199 T CB 0.295 69.177 68.868 0.025 0.000 1.016 199 T HN 0.364 nan 8.240 nan 0.000 0.529 200 Y N 0.055 120.464 120.300 0.183 0.000 2.386 200 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 200 Y C 0.349 176.420 175.900 0.284 0.000 1.002 200 Y CA -0.976 57.283 58.100 0.264 0.000 1.068 200 Y CB 2.222 40.858 38.460 0.293 0.000 1.203 200 Y HN 0.730 nan 8.280 nan 0.000 0.443 201 T N 0.970 115.774 114.554 0.416 0.000 2.921 201 T HA 0.411 4.761 4.350 -0.000 0.000 0.297 201 T C -0.569 174.092 174.700 -0.065 0.000 1.013 201 T CA -0.524 61.694 62.100 0.196 0.000 0.990 201 T CB 0.786 69.700 68.868 0.078 0.000 1.023 201 T HN 0.809 nan 8.240 nan 0.000 0.447 202 c N 3.779 122.148 118.600 -0.385 0.000 2.703 202 c HA 0.448 5.018 4.570 -0.000 0.000 0.411 202 c C 0.356 174.188 174.090 -0.430 0.000 1.290 202 c CA 0.105 55.962 56.329 -0.787 0.000 2.054 202 c CB -1.066 41.142 42.510 -0.503 0.000 2.732 202 c HN 0.998 nan 8.230 nan 0.000 0.650 203 N N 2.029 120.460 118.700 -0.447 0.000 2.577 203 N HA 0.465 5.205 4.740 -0.000 0.000 0.275 203 N C -1.541 173.838 175.510 -0.219 0.000 1.091 203 N CA -0.413 52.489 53.050 -0.247 0.000 0.843 203 N CB 1.589 39.967 38.487 -0.182 0.000 1.295 203 N HN 0.347 nan 8.380 nan 0.000 0.530 204 V N 1.401 121.211 119.914 -0.173 0.000 2.448 204 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 204 V C -0.597 175.433 176.094 -0.107 0.000 1.025 204 V CA -0.575 61.630 62.300 -0.158 0.000 0.859 204 V CB 1.695 33.407 31.823 -0.185 0.000 0.988 204 V HN 0.624 nan 8.190 nan 0.000 0.431 205 D N 3.382 123.730 120.400 -0.086 0.000 2.498 205 D HA 0.315 4.954 4.640 -0.000 0.000 0.247 205 D C -1.131 175.171 176.300 0.003 0.000 1.070 205 D CA -0.267 53.708 54.000 -0.043 0.000 0.842 205 D CB 1.717 42.489 40.800 -0.046 0.000 1.361 205 D HN 0.725 nan 8.370 nan 0.000 0.484 206 H N 4.173 123.192 119.070 -0.086 0.000 2.852 206 H HA 0.162 4.717 4.556 -0.000 0.000 0.274 206 H C 0.289 175.608 175.328 -0.015 0.000 1.321 206 H CA -0.287 55.722 56.048 -0.065 0.000 1.582 206 H CB 0.808 30.507 29.762 -0.105 0.000 1.699 206 H HN 0.410 nan 8.280 nan 0.000 0.546 207 K N 2.245 122.471 120.400 -0.289 0.000 2.077 207 K HA -0.141 4.178 4.320 -0.000 0.000 0.213 207 K C -1.021 175.423 176.600 -0.260 0.000 1.051 207 K CA 1.989 58.144 56.287 -0.220 0.000 0.929 207 K CB -0.691 31.719 32.500 -0.149 0.000 0.715 207 K HN 0.402 nan 8.250 nan 0.000 0.451 208 P HA -0.104 nan 4.420 nan 0.000 0.229 208 P C -0.569 176.728 177.300 -0.004 0.000 1.150 208 P CA 1.055 64.031 63.100 -0.208 0.000 0.765 208 P CB 0.057 31.652 31.700 -0.175 0.000 0.783 209 S N -1.286 114.438 115.700 0.039 0.000 2.575 209 S HA 0.257 4.727 4.470 -0.000 0.000 0.278 209 S C 0.289 174.946 174.600 0.095 0.000 1.139 209 S CA -1.038 57.248 58.200 0.142 0.000 0.954 209 S CB 0.615 63.962 63.200 0.245 0.000 1.054 209 S HN -0.061 nan 8.310 nan 0.000 0.483 210 N N 1.381 120.112 118.700 0.051 0.000 2.719 210 N HA -0.058 4.681 4.740 -0.000 0.000 0.207 210 N C 0.145 175.677 175.510 0.037 0.000 1.551 210 N CA 0.331 53.399 53.050 0.029 0.000 0.914 210 N CB -1.223 37.276 38.487 0.019 0.000 1.215 210 N HN 0.765 nan 8.380 nan 0.000 0.480 211 T N -1.922 112.672 114.554 0.068 0.000 2.794 211 T HA 0.458 4.808 4.350 -0.000 0.000 0.304 211 T C -0.333 174.385 174.700 0.030 0.000 0.973 211 T CA -0.911 61.222 62.100 0.055 0.000 0.972 211 T CB 0.368 69.282 68.868 0.076 0.000 0.952 211 T HN 0.073 nan 8.240 nan 0.000 0.509 212 K N 2.910 123.313 120.400 0.005 0.000 2.572 212 K HA 0.642 4.961 4.320 -0.000 0.000 0.244 212 K C -0.607 175.978 176.600 -0.025 0.000 0.965 212 K CA -0.643 55.635 56.287 -0.016 0.000 0.943 212 K CB 1.928 34.418 32.500 -0.017 0.000 1.154 212 K HN 0.445 nan 8.250 nan 0.000 0.447 213 V N 0.845 120.734 119.914 -0.041 0.000 3.417 213 V HA 0.605 4.725 4.120 -0.000 0.000 0.297 213 V C -1.362 174.695 176.094 -0.060 0.000 1.271 213 V CA -0.409 61.867 62.300 -0.040 0.000 1.012 213 V CB 2.076 33.881 31.823 -0.031 0.000 1.241 213 V HN 0.888 nan 8.190 nan 0.000 0.477 214 D N 1.404 121.770 120.400 -0.056 0.000 2.219 214 D HA 0.179 4.819 4.640 -0.000 0.000 0.191 214 D C -1.591 174.685 176.300 -0.040 0.000 1.272 214 D CA -0.427 53.536 54.000 -0.062 0.000 0.873 214 D CB 1.072 41.847 40.800 -0.041 0.000 1.730 214 D HN 0.455 nan 8.370 nan 0.000 0.519 215 K N 2.493 122.859 120.400 -0.056 0.000 2.464 215 K HA 0.354 4.674 4.320 -0.000 0.000 0.252 215 K C -0.803 175.807 176.600 0.015 0.000 1.000 215 K CA -0.518 55.763 56.287 -0.011 0.000 0.951 215 K CB 1.164 33.664 32.500 0.001 0.000 1.183 215 K HN 0.225 nan 8.250 nan 0.000 0.445 216 T N 3.188 117.771 114.554 0.050 0.000 2.752 216 T HA 0.120 4.470 4.350 -0.000 0.000 0.295 216 T C -0.394 174.382 174.700 0.126 0.000 0.923 216 T CA -0.531 61.632 62.100 0.105 0.000 1.112 216 T CB 0.176 69.102 68.868 0.097 0.000 0.884 216 T HN 0.385 nan 8.240 nan 0.000 0.525 217 V N 6.235 126.259 119.914 0.184 0.000 2.439 217 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 217 V C 0.942 177.120 176.094 0.140 0.000 1.040 217 V CA -0.293 62.105 62.300 0.162 0.000 1.002 217 V CB 0.337 32.281 31.823 0.202 0.000 1.000 217 V HN 0.923 nan 8.190 nan 0.000 0.477 218 E N 7.281 127.534 120.200 0.089 0.000 3.079 218 E HA 0.052 4.402 4.350 -0.000 0.000 0.267 218 E C 0.793 177.418 176.600 0.042 0.000 1.509 218 E CA 0.260 56.702 56.400 0.070 0.000 1.630 218 E CB -0.690 29.037 29.700 0.046 0.000 1.373 218 E HN 0.772 nan 8.360 nan 0.000 0.439 219 R N 0.000 120.533 120.500 0.055 0.000 2.786 219 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 219 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 219 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535